1-[4-(4-{[(6-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 449548
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4nc(ccc4)C)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(n1)C
• InChI: InChI=1S/C24H32N4O2/c1-18-4-2-5-21(26-18)16-25-20-11-14-27(15-12-20)22-9-7-19(8-10-22)24(30)28-13-3-6-23(29)17-28/h2,4-5,7-10,20,23,25,29H,3,6,11-17H2,1H3
• InChIKey: QNJJQKUCFNMVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-{[(6-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: 1-[4-(4-{[(6-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• Synonyms: 1-[4-(4-{[(6-methyl-2-pyridinyl)methyl]amino}-1-piperidinyl)benzoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 119.5433 cm^3
• Polarizability: 45.701702 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.86688
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3312944
• LogD (pH = 7.4): 0.32083666
• Log P: 1.5181456

供应商提供(Chembridge)

• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -4.92